Error runing RESPONSE program : SIRIFC issue

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ankit7540
Posts: 46
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Error runing RESPONSE program : SIRIFC issue

Post by ankit7540 » 06 Nov 2015, 14:28

Hello All,
I am trying to run simple calculation on H2. Objective is to find the frequency dependent polarizabilities.
I start with HF wavefunction, move to MP2 and then move to CI. SIRIUS module runs. Then RESPONSE program tells an error related to the SIRIUS interface file ( "SIR IPH " label not found ). [With **RUN PROPERTIES and SOPPA same error is found.]
Output files are attached.

I cannot find out where the problem is.

Thank you !
-Ankit
Attachments
polar_ci_2_H2.out
Output file (H2 polarizability with **RUN PROPERTY , SOPPA)
(68.69 KiB) Downloaded 336 times
polar_ci_3_H2.out
Output file (H2 polarizability using RESPONSE)
(68.56 KiB) Downloaded 350 times
Best regards.
Ankit

ankit7540
Posts: 46
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Re: Error runing RESPONSE program : SIRIFC issue

Post by ankit7540 » 09 Nov 2015, 11:43

Solved by following changes :
.MCSCF used in place of .CI

other changes;
max iteration is now defined.

The .dal file looks following and RESPONSE calculation is being done (still running).

Code: Select all

**DALTON INPUT                                    
.RUN PROPERTIES                                   
**END OF DALTON INPUT                             
**WAVE FUNCTIONS                                  
.HF                                               
.MP2                                              
.MCSCF                                            
*SCF INPUT                                        
.DOUBLY OCCUPIED                                  
1 0 0 0 0 0 0 0                                   
*CI INPUT                                         
.MAX ITERATIONS                                   
100                                               
*CONFIGURATION INPUT                              
.SPIN MULTIPLICITY                                
 1                                                
.SYMMETRY                                         
1                                                 
.INACTIVE ORBITALS                                
0 0 0 0 0 0 0 0                                   
.ELECTRONS                                        
 2                                                
.CAS SPACE                                        
32 19 19 11 32 19 19 11                           
**RESPONSE
*LINEAR
.DIPLEN
.FREQUENCIES
2
0.0 0.1712
*END OF INPUT  
Best regards.
Ankit

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